N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

• ChemBase ID: 366789
• Molecular Formular: C31H27ClN2O4S
• Molecular Mass: 559.07508
• Monoisotopic Mass: 558.13800603
• SMILES: c1(nc2c(cc1CN(C(=O)c1sccc1)Cc1ccc(cc1)OC)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1c1cc(OC)ccc1OC)Cl
• InChI: InChI=1S/C31H27ClN2O4S/c1-36-24-10-6-20(7-11-24)18-34(31(35)29-5-4-14-39-29)19-22-15-21-8-9-23(32)16-27(21)33-30(22)26-17-25(37-2)12-13-28(26)38-3/h4-17H,18-19H2,1-3H3
• InChIKey: LWUOYROUPGDRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
• Synonyms: N-{[7-chloro-2-(2,5-dimethoxyphenyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.954731
• LogD (pH = 7.4): 6.954826
• Log P: 6.9548273
• Molar Refractivity: 153.9248 cm^3
• Polarizability: 61.679184 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.61
• LOG S: -6.05
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6